Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics
Condensed Matter
2009-10-30 v1
Abstract
The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave basis-set. For exchange and correlation both the local density and generalized gradient approximations are implemented. The code has a low storage demand and performs efficiently on low budget personal computers as well as high performance computers.
Keywords
Cite
@article{arxiv.cond-mat/9705256,
title = {Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics},
author = {Michel Bockstedte and Alexander Kley and Joerg Neugebauer and Matthias Scheffler},
journal= {arXiv preprint arXiv:cond-mat/9705256},
year = {2009}
}
Comments
50 pages, 1 figure, subm. to Comp. Phys. Comm. Code available from http://www.rz-berlin.mpg.de/th/fhi96md.html or by downloading the source